Experiment: 2GL5

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	294	100MM HEPES, pH 7.0, 25% PEG MME550, 50MM MGCL2, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.17	45

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 116.972	α = 90
b = 116.972	β = 90
c = 116.095	γ = 90

Symmetry
Space Group	I 4

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	MIRRORS	2006-03-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.9794	APS	31-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.52	50	99.6	0.083	0.074	5.9	7.4	119062	119062			8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.52	1.6	99.6		0.157	0.135	5.4	6.3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1MUC	1.6	20	99412	99412	3096	99.98	0.206	0.186	0.185	0.218	RANDOM	11.534

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.01			-0.01		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.087
r_dihedral_angle_4_deg	19.232
r_dihedral_angle_3_deg	14.157
r_dihedral_angle_1_deg	6.396
r_scangle_it	4.879
r_scbond_it	3.531
r_mcangle_it	2.732
r_mcbond_it	2.174
r_angle_refined_deg	1.216
r_nbtor_refined	0.312

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.087
r_dihedral_angle_4_deg	19.232
r_dihedral_angle_3_deg	14.157
r_dihedral_angle_1_deg	6.396
r_scangle_it	4.879
r_scbond_it	3.531
r_mcangle_it	2.732
r_mcbond_it	2.174
r_angle_refined_deg	1.216
r_nbtor_refined	0.312
r_xyhbond_nbd_refined	0.209
r_symmetry_hbond_refined	0.208
r_nbd_refined	0.188
r_symmetry_vdw_refined	0.149
r_chiral_restr	0.105
r_bond_refined_d	0.009
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6256
Nucleic Acid Atoms
Solvent Atoms	624
Heterogen Atoms	8

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
TRUNCATE	data reduction
MOLREP	phasing
REFMAC	refinement
CCP4	data scaling
TRUNCATE	data scaling

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.